dicycloheptyl (Z)-2-methylbut-2-enedioate

C19H30O4 — CID 135353626

IUPACdicycloheptyl (Z)-2-methylbut-2-enedioate
SMILESC/C(=C/C(=O)OC1CCCCCC1)C(=O)OC1CCCCCC1
InChIInChI=1S/C19H30O4/c1-15(19(21)23-17-12-8-4-5-9-13-17)14-18(20)22-16-10-6-2-3-7-11-16/h14,16-17H,2-13H2,1H3/b15-14-
InChIKeyVPKQRSDGHHTUCR-PFONDFGASA-N
MW322.44 g/mol
LogP4.46
Rot. Bonds4

About dicycloheptyl (Z)-2-methylbut-2-enedioate

dicycloheptyl (Z)-2-methylbut-2-enedioate (PubChem CID 135353626) has the molecular formula C19H30O4 and a molecular weight of 322.44 g/mol. Its IUPAC name is dicycloheptyl (Z)-2-methylbut-2-enedioate.

Molecular Properties

Compound Namedicycloheptyl (Z)-2-methylbut-2-enedioate
PubChem CID135353626
Molecular FormulaC19H30O4
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Namedicycloheptyl (Z)-2-methylbut-2-enedioate
SMILESC/C(=C/C(=O)OC1CCCCCC1)C(=O)OC1CCCCCC1
InChIInChI=1S/C19H30O4/c1-15(19(21)23-17-12-8-4-5-9-13-17)14-18(20)22-16-10-6-2-3-7-11-16/h14,16-17H,2-13H2,1H3/b15-14-
InChIKeyVPKQRSDGHHTUCR-PFONDFGASA-N
XLogP4.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl (Z)-3-hydroxybut-2-enoate
CID 54717694
cyclopentyl (Z)-2-methylbut-2-enoate
CID 70402433
dicyclohexyl (2Z,4E)-3-methylhexa-2,4-dienedioate
CID 132558714
cyclohexyl prop-2-enoate;2-methylprop-1-ene
CID 174895643
cyclohexyl 3-cyclohexyl-2-methylprop-2-enoate
CID 57027982
2-O-cycloheptyl 1-O-cyclooctyl oxalate
CID 57251206
cyclohexyl 3-dimethylsilyl-2-methylprop-2-enoate
CID 174714345
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
5-cyclohexyloxy-4-methyl-5-oxopent-3-enoic acid
CID 174188795
cyclohexyl 2-hydroxybut-2-enoate
CID 141455466
cyclododecyl 2-methylprop-2-enoate;methane
CID 174824208
cyclohexyl 2-methylprop-2-enoate;methanol
CID 67315224

Frequently Asked Questions

What is the IUPAC name of dicycloheptyl (Z)-2-methylbut-2-enedioate?
The IUPAC name of dicycloheptyl (Z)-2-methylbut-2-enedioate (CID 135353626) is dicycloheptyl (Z)-2-methylbut-2-enedioate.
What is the SMILES notation for dicycloheptyl (Z)-2-methylbut-2-enedioate?
The canonical SMILES for dicycloheptyl (Z)-2-methylbut-2-enedioate is C/C(=C/C(=O)OC1CCCCCC1)C(=O)OC1CCCCCC1.
What is the InChIKey of dicycloheptyl (Z)-2-methylbut-2-enedioate?
The InChIKey is VPKQRSDGHHTUCR-PFONDFGASA-N. The full InChI is InChI=1S/C19H30O4/c1-15(19(21)23-17-12-8-4-5-9-13-17)14-18(20)22-16-10-6-2-3-7-11-16/h14,16-17H,2-13H2,1H3/b15-14-.
What are the key properties of dicycloheptyl (Z)-2-methylbut-2-enedioate?
dicycloheptyl (Z)-2-methylbut-2-enedioate has a molecular weight of 322.44 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicycloheptyl (Z)-2-methylbut-2-enedioate is sourced from PubChem (CID 135353626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).